ChemSpider 2D Image | Undecyl laurate | C23H46O2

Undecyl laurate

  • Molecular FormulaC23H46O2
  • Average mass354.610 Da
  • Monoisotopic mass354.349792 Da
  • ChemSpider ID528832

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Dodecanoic acid, undecyl ester [ACD/Index Name]
Laurate d'undécyle [French] [ACD/IUPAC Name]
Undecyl laurate [ACD/IUPAC Name]
Undecyllaurat [German] [ACD/IUPAC Name]
3658-44-4 [RN]
C(CCCCCCCCCCC)(=O)OCCCCCCCCCCC
MFCD00380543
undecyl dodecanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 401.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 201.8±9.7 °C
Index of Refraction: 1.449
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 10.80
ACD/LogD (pH 5.5): 10.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 411.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  10.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-006  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.142e-005
       log Kow used: 10.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8131e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-002  atm-m3/mole
   Group Method:   1.12E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.963E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.20  (KowWin est)
  Log Kaw used:  0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1524  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9900
   Biowin6 (MITI Non-Linear Model):   0.9665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7331
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4352 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.226E+005
      Log Koc:  5.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.077E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.040  years  
  Kb Half-Life at pH 7:      20.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.931  hours
    Half-Life from Model Lake :        179  hours   (7.457 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.318           9.36         1000       
   Water     3.73            360          1000       
   Soil      28              720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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